Cobalt in PDB 4ur0: Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene

All present enzymatic activity of Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene:
1.97.1.8;

The structure of Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene, PDB code: 4ur0 was solved by M.Bommer, C.Kunze, J.Fesseler, T.Schubert, G.Diekert, H.Dobbek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.548 / 1.80
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	73.956, 73.956, 185.421, 90.00, 90.00, 90.00
R / Rfree (%)	13.59 / 16.49

The structure of Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene also contains other interesting chemical elements:

Iron	(Fe)	16 atoms
Chlorine	(Cl)	6 atoms

The binding sites of Cobalt atom in the Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene (pdb code 4ur0). This binding sites where shown within 5.0 Angstroms radius around Cobalt atom.
In total 2 binding sites of Cobalt where determined in the Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene, PDB code: 4ur0:
Jump to Cobalt binding site number: 1; 2;

Cobalt binding site 1 out of 2 in the Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 1 of Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene within 5.0Å range: probe atom residue distance (Å) B Occ A:Co503 b:15.1 occ:1.00 CO A:BVQ503 0.0 15.1 1.0 N21 A:BVQ503 1.9 14.1 1.0 N24 A:BVQ503 1.9 16.3 1.0 N22 A:BVQ503 1.9 15.8 1.0 N23 A:BVQ503 1.9 15.1 1.0 O A:HOH2323 2.8 15.1 0.7 C1 A:BVQ503 2.8 12.7 1.0 C19 A:BVQ503 2.8 12.6 1.0 C9 A:BVQ503 2.8 18.4 1.0 C11 A:BVQ503 2.9 16.3 1.0 C4 A:BVQ503 2.9 14.0 1.0 C14 A:BVQ503 3.0 12.6 1.0 C16 A:BVQ503 3.0 15.4 1.0 C6 A:BVQ503 3.0 13.8 1.0 C10 A:BVQ503 3.3 16.9 1.0 C5 A:BVQ503 3.4 14.5 1.0 C20 A:BVQ503 3.4 13.2 1.0 C15 A:BVQ503 3.4 12.2 1.0 O A:HOH2447 3.6 17.5 1.0 C18 A:BVQ503 4.1 12.3 1.0 C2 A:BVQ503 4.1 10.6 1.0 C8 A:BVQ503 4.2 14.3 1.0 C3 A:BVQ503 4.2 11.2 1.0 C17 A:BVQ503 4.2 14.9 1.0 C7 A:BVQ503 4.2 13.6 1.0 C12 A:BVQ503 4.3 16.4 1.0 C13 A:BVQ503 4.3 15.5 1.0 C26 A:BVQ503 4.5 10.7 1.0 C37 A:BVQ503 4.8 13.1 1.0 C41 A:BVQ503 4.8 22.7 1.0 C35 A:BVQ503 4.9 14.9 1.0 C53 A:BVQ503 4.9 13.1 1.0 CE2 A:PHE38 4.9 16.8 1.0 C54 A:BVQ503 5.0 12.7 1.0

Cobalt binding site 2 out of 2 in the Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene


Mono view


Stereo pair view

A full contact list of Cobalt with other atoms in the Co binding site number 2 of Crystal Structure of the Pce Reductive Dehalogenase From S. Multivorans in Complex with Trichloroethene within 5.0Å range: probe atom residue distance (Å) B Occ B:Co503 b:19.9 occ:1.00 CO B:BVQ503 0.0 19.9 1.0 N21 B:BVQ503 1.9 20.5 1.0 N24 B:BVQ503 1.9 20.8 1.0 N22 B:BVQ503 1.9 21.2 1.0 N23 B:BVQ503 1.9 20.1 1.0 O B:HOH2278 2.7 21.4 0.5 C1 B:BVQ503 2.8 19.3 1.0 C19 B:BVQ503 2.8 19.7 1.0 C9 B:BVQ503 2.8 20.2 1.0 C4 B:BVQ503 2.9 19.2 1.0 C11 B:BVQ503 2.9 21.2 1.0 C16 B:BVQ503 3.0 17.7 1.0 C14 B:BVQ503 3.0 19.3 1.0 C6 B:BVQ503 3.0 18.7 1.0 C10 B:BVQ503 3.2 21.4 1.0 C5 B:BVQ503 3.4 19.8 1.0 C20 B:BVQ503 3.4 18.5 1.0 C15 B:BVQ503 3.4 21.7 1.0 O B:HOH2358 3.6 22.0 1.0 C18 B:BVQ503 4.1 19.9 1.0 C2 B:BVQ503 4.1 16.5 1.0 C8 B:BVQ503 4.2 15.9 1.0 C3 B:BVQ503 4.2 15.0 1.0 C7 B:BVQ503 4.2 18.9 1.0 C17 B:BVQ503 4.3 16.5 1.0 C12 B:BVQ503 4.3 18.6 1.0 C13 B:BVQ503 4.3 17.8 1.0 C26 B:BVQ503 4.6 14.9 1.0 CL5 B:TCV505 4.7 48.6 0.5 C37 B:BVQ503 4.7 22.5 1.0 CL4 B:TCV505 4.8 48.8 0.2 C41 B:BVQ503 4.8 23.5 1.0 C35 B:BVQ503 4.8 18.6 1.0 CE2 B:PHE38 4.9 22.4 1.0 C53 B:BVQ503 4.9 25.5 1.0

M.Bommer, C.Kunze, J.Fesseler, T.Schubert, G.Diekert, H.Dobbek. Structural Basis For Organohalide Respiration. Science V. 346 455 2014.
ISSN: ISSN 0036-8075
PubMed: 25278505
DOI: 10.1126/SCIENCE.1258118